Journal
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
Volume 60, Issue -, Pages 204-208Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S0108767304004246
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The differences between two databases describing the polypeptide main chain in terms of charge-density parameters, directly usable in protein structure refinements, are discussed. These databases contain averaged multipole populations of peptide pseudo-atoms obtained from refinement against theoretical simulated data and against high-resolution experimental data on small peptide or amino acid molecules. The main discrepancy becomes apparent when electrostatic properties are calculated.
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